1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate

C16H19ClN2O6 — CID 13163155

IUPAC1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate
SMILESCC(C)(CC[n+]1ccc(-c2ccccc2)cc1)[N+](=O)[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H19N2O2.ClHO4/c1-16(2,18(19)20)10-13-17-11-8-15(9-12-17)14-6-4-3-5-7-14;2-1(3,4)5/h3-9,11-12H,10,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIYALYOZWJGEIGN-UHFFFAOYSA-M
MW370.79 g/mol
LogP-1.67
Rot. Bonds5

About 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate

1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate (PubChem CID 13163155) has the molecular formula C16H19ClN2O6 and a molecular weight of 370.79 g/mol. Its IUPAC name is 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate
PubChem CID13163155
Molecular FormulaC16H19ClN2O6
Molecular Weight370.79 g/mol
Exact Mass370.09
IUPAC Name1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate
SMILESCC(C)(CC[n+]1ccc(-c2ccccc2)cc1)[N+](=O)[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H19N2O2.ClHO4/c1-16(2,18(19)20)10-13-17-11-8-15(9-12-17)14-6-4-3-5-7-14;2-1(3,4)5/h3-9,11-12H,10,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIYALYOZWJGEIGN-UHFFFAOYSA-M
XLogP-1.67
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate?
The IUPAC name of 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate (CID 13163155) is 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate.
What is the SMILES notation for 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate?
The canonical SMILES for 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate is CC(C)(CC[n+]1ccc(-c2ccccc2)cc1)[N+](=O)[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate?
The InChIKey is IYALYOZWJGEIGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O2.ClHO4/c1-16(2,18(19)20)10-13-17-11-8-15(9-12-17)14-6-4-3-5-7-14;2-1(3,4)5/h3-9,11-12H,10,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate?
1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate has a molecular weight of 370.79 g/mol, XLogP of -1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate is sourced from PubChem (CID 13163155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).